(1R,5S,6S)-6-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}-3-azabicyclo[3.1.0]hexane

• ChemBase编号: 753543
• 分子式: C18H21F3N2O2
• 平均质量: 354.3667496
• 单一同位素质量: 354.15551258
• SMILES: [C@H]1([C@@H]2[C@H]1CNC2)C(=O)N1CCC(Oc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C([C@@H]1[C@@H]2[C@H]1CNC2)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H21F3N2O2/c19-18(20,21)11-2-1-3-13(8-11)25-12-4-6-23(7-5-12)17(24)16-14-9-22-10-15(14)16/h1-3,8,12,14-16,22H,4-7,9-10H2/t14-,15+,16+
• InChIKey: YFBDCZUBHQTLDK-ZSHCYNCHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,5S,6S)-6-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}-3-azabicyclo[3.1.0]hexane
• IUPAC传统名: (1R,5S,6S)-6-{4-[3-(trifluoromethyl)phenoxy]piperidine-1-carbonyl}-3-azabicyclo[3.1.0]hexane
• 别名: (1R*,5S*,6r)-6-({4-[3-(trifluoromethyl)phenoxy]-1-piperidinyl}carbonyl)-3-azabicyclo[3.1.0]hexane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.8116153
• LogD (pH = 7.4): -1.643667
• Log P: 1.4277838
• 摩尔折射率: 86.5878 cm^3
• 极化性: 32.906475 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.89
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 4